6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one

C25H20BrClIN3O3 — CID 126297408

IUPAC6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCc2ccccc2Cl)c(OC)c1
InChIInChI=1S/C25H20BrClIN3O3/c1-3-23-30-21-9-8-17(26)12-18(21)25(32)31(23)29-13-15-10-20(28)24(22(11-15)33-2)34-14-16-6-4-5-7-19(16)27/h4-13H,3,14H2,1-2H3
InChIKeyXEZBFXGTXLYWSL-UHFFFAOYSA-N
MW652.71 g/mol
LogP6.45
Rot. Bonds7

About 6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one

6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one (PubChem CID 126297408) has the molecular formula C25H20BrClIN3O3 and a molecular weight of 652.71 g/mol. Its IUPAC name is 6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one
PubChem CID126297408
Molecular FormulaC25H20BrClIN3O3
Molecular Weight652.71 g/mol
Exact Mass650.94
IUPAC Name6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCc2ccccc2Cl)c(OC)c1
InChIInChI=1S/C25H20BrClIN3O3/c1-3-23-30-21-9-8-17(26)12-18(21)25(32)31(23)29-13-15-10-20(28)24(22(11-15)33-2)34-14-16-6-4-5-7-19(16)27/h4-13H,3,14H2,1-2H3
InChIKeyXEZBFXGTXLYWSL-UHFFFAOYSA-N
XLogP6.45
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.71
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126294160
6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126330232
6-bromo-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126313558
6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126298712
6-bromo-3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126311218
2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 126300750
6-bromo-2-ethyl-3-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126296620
6-bromo-3-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126308173
6-bromo-3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126287108
2-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
CID 126324241
6-bromo-3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126298495
6-bromo-3-[[2-bromo-3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126311274

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one (CID 126297408) is 6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCc2ccccc2Cl)c(OC)c1.
What is the InChIKey of 6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one?
The InChIKey is XEZBFXGTXLYWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrClIN3O3/c1-3-23-30-21-9-8-17(26)12-18(21)25(32)31(23)29-13-15-10-20(28)24(22(11-15)33-2)34-14-16-6-4-5-7-19(16)27/h4-13H,3,14H2,1-2H3.
What are the key properties of 6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one?
6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one has a molecular weight of 652.71 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one is sourced from PubChem (CID 126297408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).